3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

C16H24BrIN4O — CID 111094178

IUPAC3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H23BrN4O.HI/c17-14-7-2-6-13(10-14)15(22)19-8-3-9-20-16(18)21-11-12-4-1-5-12;/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,19,22)(H3,18,20,21);1H
InChIKeyAXVHWJCXCCBTDL-UHFFFAOYSA-N
MW495.20 g/mol
LogP2.89
Rot. Bonds7

About 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111094178) has the molecular formula C16H24BrIN4O and a molecular weight of 495.20 g/mol. Its IUPAC name is 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111094178
Molecular FormulaC16H24BrIN4O
Molecular Weight495.20 g/mol
Exact Mass494.02
IUPAC Name3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H23BrN4O.HI/c17-14-7-2-6-13(10-14)15(22)19-8-3-9-20-16(18)21-11-12-4-1-5-12;/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,19,22)(H3,18,20,21);1H
InChIKeyAXVHWJCXCCBTDL-UHFFFAOYSA-N
XLogP2.89
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111042727
N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide
CID 119765634
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111055623
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111061701
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111055724
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083566
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119765632
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111094178) is 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is I.N/C(=N\CC1CCC1)NCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is AXVHWJCXCCBTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O.HI/c17-14-7-2-6-13(10-14)15(22)19-8-3-9-20-16(18)21-11-12-4-1-5-12;/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,19,22)(H3,18,20,21);1H.
What are the key properties of 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 495.20 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111094178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).